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CAS Num: 094248-21-2
SMILES : C3C2C(O)C(C3C1C2C(C)=CC1)C
CHEM :
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 250.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00227 (Modified Grain method)
VP (Pa, 25 deg C) : 0.302 (Modified Grain method)
Subcooled liquid VP: 0.00314 mm Hg (25 deg C, Mod-Grain method)
: 0.419 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 189.8
log Kow used: 3.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 78.887 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.41E-006 atm-m3/mole (5.48E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.806E-006 atm-m3/mole (2.843E-001 Pa-m3/mole)
VP: 0.00227 mm Hg (source: MPBPVP)
WS: 190 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.49 (KowWin est)
Log Kaw used: -3.655 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.145
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8214
Biowin2 (Non-Linear Model) : 0.8313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9652 (weeks )
Biowin4 (Primary Survey Model) : 3.7200 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3378
Biowin6 (MITI Non-Linear Model): 0.1426
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3223
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.419 Pa (0.00314 mm Hg)
Log Koa (Koawin est ): 7.145
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.17E-006
Octanol/air (Koa) model: 3.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000259
Mackay model : 0.000573
Octanol/air (Koa) model: 0.000274
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.5381 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.205 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000416 (Junge-Pankow, Mackay avg)
0.000274 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 325.9 L/kg (MCI method)
Log Koc: 2.513 (MCI method)
Koc : 278 L/kg (Kow method)
Log Koc: 2.444 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.970 (BCF = 93.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1142 days (HL = 1.301 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.311 (BCF = 204.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.311 (BAF = 204.7)
log Kow used: 3.49 (estimated)
Volatilization from Water:
Henry LC: 5.41E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 145.9 hours (6.078 days)
Half-Life from Model Lake : 1703 hours (70.97 days)
Removal In Wastewater Treatment:
Total removal: 13.06 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.61 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0551 0.505 1000
Water 25.6 360 1000
Soil 74 720 1000
Sediment 0.356 3.24e+003 0
Persistence Time: 450 hr